Structural, electronic and optical properties of CaxCd1−xO and its conversion from semimetal to wide bandgap semiconductor

Structural, electronic and optical properties of CaxCd1−xO (0 ⩽ x ⩽ 1) in rocksalt phase are calculated using full potential linearized augmented plane wave (FP-LAPW) method. The results show that the bandgap as well as structural and optical properties of the compound varies with the Ca concentration. The substitution of Cd by Ca, larger than 25%, transforms the ternary oxide from semi-metallic into indirect bandgap semiconductor. The bandgap increases with the increase in calcium while the bulk moduli decreases. The density of states shows that maximum contribution to the valence and conduction bands are due to the Cd-4d, O-2p, Ca-3p and Ca-3d states. Optical properties in the incident photon energy range 0–30 eV reveal that the real part of the complex dielectric constant decreases with the increase in the Ca concentration.

► Density function theory and generalized gradient approximation are used to study bimetal oxides.
► Structural, electronic and optical properties of CaxCd1−xO are investigated.
► CaxCd1−xO converts from indirect bandgap to direct bandgap material.
► Variation in the CaxCd1−xO from semi-metal to wide bandgap semiconductor is observed.